2-[(E)-2-(1-acetylindol-3-yl)ethenyl]quinoline-4-carboxylic acid

C22H16N2O3 — CID 6229114

IUPAC2-[(E)-2-(1-acetylindol-3-yl)ethenyl]quinoline-4-carboxylic acid
SMILESCC(=O)n1cc(/C=C/c2cc(C(=O)O)c3ccccc3n2)c2ccccc21
InChIInChI=1S/C22H16N2O3/c1-14(25)24-13-15(17-6-3-5-9-21(17)24)10-11-16-12-19(22(26)27)18-7-2-4-8-20(18)23-16/h2-13H,1H3,(H,26,27)/b11-10+
InChIKeySINKNVZTWHDJCE-ZHACJKMWSA-N
MW356.38 g/mol
LogP4.72
Rot. Bonds3

About 2-[(E)-2-(1-acetylindol-3-yl)ethenyl]quinoline-4-carboxylic acid

2-[(E)-2-(1-acetylindol-3-yl)ethenyl]quinoline-4-carboxylic acid (PubChem CID 6229114) has the molecular formula C22H16N2O3 and a molecular weight of 356.38 g/mol. Its IUPAC name is 2-[(E)-2-(1-acetylindol-3-yl)ethenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-(1-acetylindol-3-yl)ethenyl]quinoline-4-carboxylic acid
PubChem CID6229114
Molecular FormulaC22H16N2O3
Molecular Weight356.38 g/mol
Exact Mass356.12
IUPAC Name2-[(E)-2-(1-acetylindol-3-yl)ethenyl]quinoline-4-carboxylic acid
SMILESCC(=O)n1cc(/C=C/c2cc(C(=O)O)c3ccccc3n2)c2ccccc21
InChIInChI=1S/C22H16N2O3/c1-14(25)24-13-15(17-6-3-5-9-21(17)24)10-11-16-12-19(22(26)27)18-7-2-4-8-20(18)23-16/h2-13H,1H3,(H,26,27)/b11-10+
InChIKeySINKNVZTWHDJCE-ZHACJKMWSA-N
XLogP4.72
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1-acetylindol-3-yl)ethenyl]quinoline-4-carboxylic acid?
The IUPAC name of 2-[(E)-2-(1-acetylindol-3-yl)ethenyl]quinoline-4-carboxylic acid (CID 6229114) is 2-[(E)-2-(1-acetylindol-3-yl)ethenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-(1-acetylindol-3-yl)ethenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[(E)-2-(1-acetylindol-3-yl)ethenyl]quinoline-4-carboxylic acid is CC(=O)n1cc(/C=C/c2cc(C(=O)O)c3ccccc3n2)c2ccccc21.
What is the InChIKey of 2-[(E)-2-(1-acetylindol-3-yl)ethenyl]quinoline-4-carboxylic acid?
The InChIKey is SINKNVZTWHDJCE-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H16N2O3/c1-14(25)24-13-15(17-6-3-5-9-21(17)24)10-11-16-12-19(22(26)27)18-7-2-4-8-20(18)23-16/h2-13H,1H3,(H,26,27)/b11-10+.
What are the key properties of 2-[(E)-2-(1-acetylindol-3-yl)ethenyl]quinoline-4-carboxylic acid?
2-[(E)-2-(1-acetylindol-3-yl)ethenyl]quinoline-4-carboxylic acid has a molecular weight of 356.38 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1-acetylindol-3-yl)ethenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 6229114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).